1. Institute of Chemical Research of Catalonia

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Showing results 18963 to 18982 of 63196 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg4-Sep-2023H3García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-1139.96824147; Eh
thumbnail.jpeg10-Jul-2017H3AsMo12O40Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---403.57796998; eV
thumbnail.jpeg10-Jul-2017H3AsMo12O40-ObHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---407.88046987; eV
thumbnail.jpeg10-Jul-2017H3AsMo12O40-OtHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---407.15846824; eV
thumbnail.jpeg10-May-2017H3COH-trimer_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---91.85703961; eV
thumbnail.jpeg10-May-2017H3COH-trimer_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---91.59872553; eV
thumbnail.jpeg10-May-2017H3COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexN/A---30.45668531; eV
thumbnail.jpeg10-May-2017H3COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---30.24436735; eV
thumbnail.jpeg24-Jul-2020H3OPetrus, EnricADF; 2019Geometry optimizationPBETZP-
Login required27-Jul-2021H3OPetrus, EnricADF; 2019Geometry optimizationPBETZP-0.47246543; Eh
Login required27-Jul-2021H3OPetrus, EnricADF; 2019Geometry optimizationPBETZP-0.47246543; Eh
Login required28-Jul-2021H3OPetrus, EnricADF; 2019Geometry optimizationPBETZP-0.47246543; Eh
Login required15-May-2020H3OPetrus, EnricADF; 2019Geometry optimizationPBETZP-
thumbnail.jpeg29-Jul-2021H3OPetrus, EnricADF; 2019Geometry optimizationPBETZP-0.47246543; Eh
thumbnail.jpeg26-Apr-2017H3O+Kuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-76.7673119194; Eh
thumbnail.jpeg21-Oct-2021H3O+Mateo, AnaADF; 2017Geometry optimizationBP86TZP-
thumbnail.jpeg2-Nov-2021/H3O-dissociation Au(111)-3sqrt3x3sqrt3-Al-3H2O-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexSingle pointDFT--382.47149483; eV
thumbnail.jpeg2-Nov-2021/H3O-dissociation Au(111)-3sqrt3x3sqrt3-Al-3H2O-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--385.59104008; eV
thumbnail.jpeg2-Nov-2021/H3O-dissociation Au(111)-3sqrt3x3sqrt3-Al-3H2O-NEB-H3O-dissDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--395.14490146; eV
thumbnail.jpeg2-Nov-2021/H3O-dissociation Au(111)-3sqrt3x3sqrt3-Ba-3H2O-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexSingle pointDFT--385.22651997; eV
Showing results 18963 to 18982 of 63196 < previous   next >